[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]ethyl]-N-[3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate

C60H66N12O13 — CID 88946145

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]ethyl]-N-[3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate
SMILESCC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(CCCN2C(=O)c3cccc4c(N)ccc(c34)C2=O)CCNC(=O)CN2C(=O)c3cccc4c(N)ccc(c34)C2=O)cc1
InChIInChI=1S/C60H66N12O13/c1-34(2)52(68-46(73)15-4-3-5-29-70-48(75)24-25-49(70)76)54(78)67-45(14-8-26-65-59(63)83)53(77)66-36-18-16-35(17-19-36)33-85-60(84)69(28-9-30-71-55(79)39-12-6-10-37-43(61)22-20-41(50(37)39)56(71)80)31-27-64-47(74)32-72-57(81)40-13-7-11-38-44(62)23-21-42(51(38)40)58(72)82/h6-7,10-13,16-25,34,45,52H,3-5,8-9,14-15,26-33,61-62H2,1-2H3,(H,64,74)(H,66,77)(H,67,78)(H,68,73)(H3,63,65,83)/t45-,52?/m0/s1
InChIKeyQQSQGHDPHMDSJJ-DMWMPVQASA-N
MW1163.26 g/mol
LogP3.69
Rot. Bonds27

About [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]ethyl]-N-[3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]ethyl]-N-[3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate (PubChem CID 88946145) has the molecular formula C60H66N12O13 and a molecular weight of 1163.26 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]ethyl]-N-[3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate.

Molecular Properties

Compound Name[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]ethyl]-N-[3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate
PubChem CID88946145
Molecular FormulaC60H66N12O13
Molecular Weight1163.26 g/mol
Exact Mass1162.49
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]ethyl]-N-[3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate
SMILESCC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(CCCN2C(=O)c3cccc4c(N)ccc(c34)C2=O)CCNC(=O)CN2C(=O)c3cccc4c(N)ccc(c34)C2=O)cc1
InChIInChI=1S/C60H66N12O13/c1-34(2)52(68-46(73)15-4-3-5-29-70-48(75)24-25-49(70)76)54(78)67-45(14-8-26-65-59(63)83)53(77)66-36-18-16-35(17-19-36)33-85-60(84)69(28-9-30-71-55(79)39-12-6-10-37-43(61)22-20-41(50(37)39)56(71)80)31-27-64-47(74)32-72-57(81)40-13-7-11-38-44(62)23-21-42(51(38)40)58(72)82/h6-7,10-13,16-25,34,45,52H,3-5,8-9,14-15,26-33,61-62H2,1-2H3,(H,64,74)(H,66,77)(H,67,78)(H,68,73)(H3,63,65,83)/t45-,52?/m0/s1
InChIKeyQQSQGHDPHMDSJJ-DMWMPVQASA-N
XLogP3.69
TPSA365.24 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.26
LogP ≤ 53.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]ethyl]-N-[3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]-N-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]carbamate
CID 58690391
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]carbamate
CID 88946309
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]carbamate
CID 58690345
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 138650332
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 121390395
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 90275566
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 122472539
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(3,3-dimethyl-2-oxobutyl)carbamate
CID 131981580
[4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl nitrite
CID 144940719
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate
CID 90230819
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate
CID 139538128
5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide
CID 171745070

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]ethyl]-N-[3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate?
The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]ethyl]-N-[3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate (CID 88946145) is [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]ethyl]-N-[3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate.
What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]ethyl]-N-[3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate?
The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]ethyl]-N-[3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate is CC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(CCCN2C(=O)c3cccc4c(N)ccc(c34)C2=O)CCNC(=O)CN2C(=O)c3cccc4c(N)ccc(c34)C2=O)cc1.
What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]ethyl]-N-[3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate?
The InChIKey is QQSQGHDPHMDSJJ-DMWMPVQASA-N. The full InChI is InChI=1S/C60H66N12O13/c1-34(2)52(68-46(73)15-4-3-5-29-70-48(75)24-25-49(70)76)54(78)67-45(14-8-26-65-59(63)83)53(77)66-36-18-16-35(17-19-36)33-85-60(84)69(28-9-30-71-55(79)39-12-6-10-37-43(61)22-20-41(50(37)39)56(71)80)31-27-64-47(74)32-72-57(81)40-13-7-11-38-44(62)23-21-42(51(38)40)58(72)82/h6-7,10-13,16-25,34,45,52H,3-5,8-9,14-15,26-33,61-62H2,1-2H3,(H,64,74)(H,66,77)(H,67,78)(H,68,73)(H3,63,65,83)/t45-,52?/m0/s1.
What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]ethyl]-N-[3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate?
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]ethyl]-N-[3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate has a molecular weight of 1163.26 g/mol, XLogP of 3.69, 27 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]ethyl]-N-[3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate is sourced from PubChem (CID 88946145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).